mdCATH 3pgbA03

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Molecular system

Starting structure: 3PGBPDB 3PGB(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,750
Composition: Molecules of interest
ProteinProtein · 1 chain1,866 atoms116 residues
Total1,866 atoms116 residues
Box dimensions: Cubic

Sequence 1Protein · 116 residues

DGETVYSEWL FKISASIADI TLDLWNGTAL GLENDTLDIW GIDPLWQDDG RIIRWDMFWN MADDEFDSET LLPLGLYLKS DVTGRDPSQW KLLGWMYNDI FYETTEEFRK AYWSPG

37 files · 372 MB

All files372 MB

Research groups: Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)Institució Catalana de Recerca i Estudis Avançats (ICREA)Acellera LabsBiophysics Institute, National Research Council (CNR-IBF)
Contact: g.defabritiis@gmail.com